methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate

C16H16N2O3S2 — CID 3419739

IUPACmethyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C16H16N2O3S2/c1-9-14(10(2)19)15(12-5-4-6-22-12)11(7-17)16(18-9)23-8-13(20)21-3/h4-6,15,18H,8H2,1-3H3
InChIKeyXNIDMGXMIKQIPI-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate

methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate (PubChem CID 3419739) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate
PubChem CID3419739
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Namemethyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C16H16N2O3S2/c1-9-14(10(2)19)15(12-5-4-6-22-12)11(7-17)16(18-9)23-8-13(20)21-3/h4-6,15,18H,8H2,1-3H3
InChIKeyXNIDMGXMIKQIPI-UHFFFAOYSA-N
XLogP2.94
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate (CID 3419739) is methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1.
What is the InChIKey of methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate?
The InChIKey is XNIDMGXMIKQIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-9-14(10(2)19)15(12-5-4-6-22-12)11(7-17)16(18-9)23-8-13(20)21-3/h4-6,15,18H,8H2,1-3H3.
What are the key properties of methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate?
methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate has a molecular weight of 348.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-acetyl-3-cyano-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 3419739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).